SEQ2FUN

BioLiP

PDB CCD ID: A1A60
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N4 O2
InChI: InChI=1S/C13H14N4O2/c18-6-10(5-9-2-4-19-7-9)17-13-11-1-3-14-12(11)15-8-16-13/h1-4,7-8,10,18H,5-6H2,(H2,14,15,16,17)/t10-/m0/s1
InChIKey: DRRISQDXFXMSDV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC(Cc3ccoc3)CO
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N[C@@H](Cc3ccoc3)CO
CACTVS 3.385OC[CH](Cc1cocc1)Nc2ncnc3[nH]ccc23
CACTVS 3.385OC[C@H](Cc1cocc1)Nc2ncnc3[nH]ccc23
ACDLabs 14.52OCC(Nc1ncnc2[NH]ccc12)Cc1ccoc1
Name:(2S)-3-(furan-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).